Computational methods for the identification and optimisation of high quality leads

Comb Chem High Throughput Screen. 2004 Jun;7(4):271-80. doi: 10.2174/1386207043328643.


Lead identification and optimisation have evolved into multidimensional, multidisciplinary and information-driven processes. Herein, we review the contribution of computational chemistry to these processes. We focus on computational approaches developed for modelling biopharmaceutical properties, including in vitro activity, selectivity, absorption, distribution, metabolism, excretion and toxicity. Whenever possible, successful applications are mentioned.

Publication types

  • Review

MeSH terms

  • Animals
  • Computational Biology*
  • Computer Simulation
  • Drug Design*
  • Drug Evaluation, Preclinical
  • Humans
  • Ligands
  • Structure-Activity Relationship


  • Ligands